 | | EU9 | | Name: | [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium | | Formula: | C21 H26 N7 O7 S | | SMILES: | N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O | | InChi: | InChI=1S/C21H25N7O7S/c22-12(21(31)32)5-6-36(7-11-3-1-2-4-13(11)28(33)34)8-14-16(29)17(30)20(35-14)27-10-26-15-18(23)24-9-25-19(15)27/h1-4,9-10,12,14,16-17,20,29-30H,5-8,22H2,(H2-,23,24,25,31,32)/p+1/t12-,14-,16-,17-,20-,36-/m1/s1 | | Definition date: | 2020-01-24 | | Last modified: | 2020-10-16 | | Release date: | 2020-10-21 | | Identifier: | [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium |
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 | | YO3 | | Name: | YO3-biotin | | Formula: | C21 H19 N2 O | | SMILES: | CN2C=CC(c1c2cccc1)=[C@H][C@H]=[C@H]c3[n+](c4c(o3)cccc4)C | | InChi: | InChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1 | | Synonyms: | 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium | | Definition date: | 2019-10-17 | | Last modified: | 2020-10-16 | | Release date: | 2020-10-21 | | Identifier: | 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium |
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 | | I6P | | Name: | INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE | | Formula: | C6 H18 O24 P6 | | SMILES: | O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O | | InChi: | InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6- | | Synonyms: | MYO-INOSITOL HEXAKISPHOSPHATE | | Definition date: | 2010-03-31 | | Last modified: | 2020-10-14 | | Identifier: | (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)] |
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 | | HL9 | | Name: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide | | Formula: | C20 H29 N5 O2 S | | SMILES: | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc4 | | InChi: | InChI=1S/C20H29N5O2S/c26-18(4-2-1-3-17-19-16(13-28-17)23-20(27)24-19)22-14-7-11-25(12-8-14)15-5-9-21-10-6-15/h5-6,9-10,14,16-17,19H,1-4,7-8,11-13H2,(H,22,26)(H2,23,24,27)/t16-,17-,19-/m0/s1 | | Definition date: | 2019-10-04 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide |
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 | | NL8 | | Name: | ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide | | Formula: | C15 H14 N2 O4 | | SMILES: | CN(C(=O)c1ccc(O)cc1O)c2ccc(cc2)C(N)=O | | InChi: | InChI=1S/C15H14N2O4/c1-17(10-4-2-9(3-5-10)14(16)20)15(21)12-7-6-11(18)8-13(12)19/h2-8,18-19H,1H3,(H2,16,20) | | Definition date: | 2019-12-06 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide |
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 | | NLZ | | Name: | 2,4-bis(oxidanyl)benzamide | | Formula: | C7 H7 N O3 | | SMILES: | NC(=O)c1ccc(O)cc1O | | InChi: | InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11) | | Definition date: | 2019-12-06 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 2,4-bis(oxidanyl)benzamide |
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 | | NMW | | Name: | [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone | | Formula: | C23 H22 N2 O5 | | SMILES: | COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O | | InChi: | InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m1/s1 | | Definition date: | 2019-12-06 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone |
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 | | NN8 | | Name: | [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone | | Formula: | C23 H22 N2 O5 | | SMILES: | COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O | | InChi: | InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m0/s1 | | Definition date: | 2019-12-06 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone |
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 | | 7GD | | Name: | 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | | Formula: | C12 H11 N5 | | SMILES: | c1c(cccc1)Cc2cc(nc3c2nnn3)N | | InChi: | InChI=1S/C12H11N5/c13-10-7-9(6-8-4-2-1-3-5-8)11-12(14-10)16-17-15-11/h1-5,7H,6H2,(H3,13,14,15,16,17) | | Definition date: | 2016-10-19 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine |
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 | | Q9M | | Name: | 2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide | | Formula: | C23 H21 N7 O3 S2 | | SMILES: | C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc(NC(=O)Cc4ccccc4)s5 | | InChi: | InChI=1S/C23H21N7O3S2/c31-18(11-15-7-3-1-4-8-15)24-20-26-28-22(34-20)30-13-17(14-30)33-23-29-27-21(35-23)25-19(32)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,24,26,31)(H,25,27,32) | | Definition date: | 2019-10-08 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide |
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 | | QA4 | | Name: | 2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | | Formula: | C19 H25 N7 O3 S2 | | SMILES: | N(C(CC1CC1)=O)c5nnc(OC4CCN(c2sc(nn2)NC(CC3CC3)=O)CC4)s5 | | InChi: | InChI=1S/C19H25N7O3S2/c27-14(9-11-1-2-11)20-16-22-24-18(30-16)26-7-5-13(6-8-26)29-19-25-23-17(31-19)21-15(28)10-12-3-4-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28) | | Definition date: | 2019-10-09 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
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 | | QAA | | Name: | 2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide | | Formula: | C29 H29 N7 O3 | | SMILES: | c1cc(nnc1NC(Cc2ccccc2)=O)OC5CCN(c3nnc(cc3)NC(=O)Cc4ccccc4)CC5 | | InChi: | InChI=1S/C29H29N7O3/c37-27(19-21-7-3-1-4-8-21)30-24-11-13-26(34-32-24)36-17-15-23(16-18-36)39-29-14-12-25(33-35-29)31-28(38)20-22-9-5-2-6-10-22/h1-14,23H,15-20H2,(H,30,32,37)(H,31,33,38) | | Definition date: | 2019-10-09 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide |
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 | | QAJ | | Name: | 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide | | Formula: | C23 H24 N10 O2 S2 | | SMILES: | N1(CCC(CC1)Nc3nnc(NC(Cc2cccnc2)=O)s3)c4sc(nn4)NC(=O)Cc5cccnc5 | | InChi: | InChI=1S/C23H24N10O2S2/c34-18(11-15-3-1-7-24-13-15)27-21-30-29-20(36-21)26-17-5-9-33(10-6-17)23-32-31-22(37-23)28-19(35)12-16-4-2-8-25-14-16/h1-4,7-8,13-14,17H,5-6,9-12H2,(H,26,29)(H,27,30,34)(H,28,31,35) | | Definition date: | 2019-10-10 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide |
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 | | QAM | | Name: | N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide | | Formula: | C17 H19 N7 O2 S2 | | SMILES: | N(c3sc(OC1CCN(CC1)c2sc(N)nn2)nn3)C(Cc4ccccc4)=O | | InChi: | InChI=1S/C17H19N7O2S2/c18-14-20-22-16(27-14)24-8-6-12(7-9-24)26-17-23-21-15(28-17)19-13(25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,20)(H,19,21,25) | | Definition date: | 2019-10-10 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide |
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 | | N2K | | Name: | ~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide | | Formula: | C14 H21 F3 N2 O2 S | | SMILES: | CCN(CC)CCN[S](=O)(=O)Cc1ccc(cc1)C(F)(F)F | | InChi: | InChI=1S/C14H21F3N2O2S/c1-3-19(4-2)10-9-18-22(20,21)11-12-5-7-13(8-6-12)14(15,16)17/h5-8,18H,3-4,9-11H2,1-2H3 | | Definition date: | 2019-11-08 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | ~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide |
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 | | N8Z | | Name: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol | | Formula: | C9 H12 Cl N5 S | | SMILES: | CCn1c(S)nnc1c2nn(C)c(C)c2Cl | | InChi: | InChI=1S/C9H12ClN5S/c1-4-15-8(11-12-9(15)16)7-6(10)5(2)14(3)13-7/h4H2,1-3H3,(H,12,16) | | Definition date: | 2019-11-15 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol |
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 | | FKR | | Name: | 4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid | | Formula: | C18 H14 F N3 O4 | | SMILES: | CNc1cc(F)cc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12 | | InChi: | InChI=1S/C18H14FN3O4/c1-20-14-8-11(19)6-10-7-13(17(24)22-15(10)14)16(23)21-12-4-2-9(3-5-12)18(25)26/h2-8,20H,1H3,(H,21,23)(H,22,24)(H,25,26) | | Definition date: | 2020-05-29 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 4-[[6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid |
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 | | FKU | | Name: | 4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid | | Formula: | C21 H22 F N5 O4 | | SMILES: | CNc1cc(F)cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(O)=O | | InChi: | InChI=1S/C21H22FN5O4/c1-24-15-10-12(22)9-14-17(15)27-20(29)16(18(14)25-8-2-7-23)19(28)26-13-5-3-11(4-6-13)21(30)31/h3-6,9-10,24H,2,7-8,23H2,1H3,(H,26,28)(H,30,31)(H2,25,27,29) | | Definition date: | 2020-05-29 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 4-[[4-(3-azanylpropylamino)-6-fluoranyl-8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid |
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 | | M65 | | Name: | ethyl 7-imidazol-1-ylheptanoate | | Formula: | C12 H20 N2 O2 | | SMILES: | CCOC(=O)CCCCCCn1ccnc1 | | InChi: | InChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3 | | Definition date: | 2019-10-03 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | ethyl 7-imidazol-1-ylheptanoate |
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 | | M8N | | Name: | ~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine | | Formula: | C13 H22 N2 O | | SMILES: | CC(C)CCc1ccc(NCNO)c(C)c1 | | InChi: | InChI=1S/C13H22N2O/c1-10(2)4-5-12-6-7-13(11(3)8-12)14-9-15-16/h6-8,10,14-16H,4-5,9H2,1-3H3 | | Definition date: | 2019-10-04 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | ~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine |
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 | | M9B | | Name: | 1-alpha-hydroxy-vitamin D3 | | Formula: | C27 H44 O2 | | SMILES: | CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C | | InChi: | InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 | | Definition date: | 2019-10-08 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methylheptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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 | | LTV | | Name: | 2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate | | Formula: | C46 H90 O5 | | SMILES: | O=C(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1 | | Definition date: | 2019-03-13 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate |
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 | | LZW | | Name: | (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide | | Formula: | C18 H18 N2 O3 S | | SMILES: | N[S](=O)(=O)c1ccc2N[CH](C3=C(CCC3)c2c1)c4ccc(O)cc4 | | InChi: | InChI=1S/C18H18N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,18,20-21H,1-3H2,(H2,19,22,23)/t18-/m0/s1 | | Definition date: | 2019-10-01 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide |
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 | | M0K | | Name: | 2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid | | Formula: | C13 H14 F N O4 | | SMILES: | OC(=O)COc1cc(F)ccc1C(=O)NCC2CC2 | | InChi: | InChI=1S/C13H14FNO4/c14-9-3-4-10(11(5-9)19-7-12(16)17)13(18)15-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,15,18)(H,16,17) | | Definition date: | 2019-10-01 | | Last modified: | 2020-10-09 | | Release date: | 2020-10-14 | | Identifier: | 2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid |
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 | | S7V | | Name: | [(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol | | Formula: | C12 H17 N O2 | | SMILES: | c1(ccccc1)CN2CCOC(CO)C2 | | InChi: | InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1 | | Definition date: | 2020-03-05 | | Last modified: | 2020-10-09 | | Release date: | 2020-04-15 | | Identifier: | [(2R)-4-benzylmorpholin-2-yl]methanol |
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